Chemical Components in the PDB

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50O : Summary

Code

50O

One-letter code

X

Molecule name

N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide

Formula

C20 H26 N6 O3

Formal charge

0

Molecular weight

398.459 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(N(C1CC1)C2CC2)(c3n(c5c(c3)c4c(ncn4C)c(n5)NC)CC(CO)O)=O
SMILES CACTVS 3.385 CNc1nc2n(C[CH](O)CO)c(cc2c3n(C)cnc13)C(=O)N(C4CC4)C5CC5
SMILES OpenEye OEToolkits 1.9.2 CNc1c2c(c3cc(n(c3n1)CC(CO)O)C(=O)N(C4CC4)C5CC5)n(cn2)C
Canonical SMILES CACTVS 3.385 CNc1nc2n(C[C@H](O)CO)c(cc2c3n(C)cnc13)C(=O)N(C4CC4)C5CC5
Canonical SMILES OpenEye OEToolkits 1.9.2 CNc1c2c(c3cc(n(c3n1)C[C@@H](CO)O)C(=O)N(C4CC4)C5CC5)n(cn2)C

IUPAC InChI

InChI=1S/C20H26N6O3/c1-21-18-16-17(24(2)10-22-16)14-7-15(25(19(14)23-18)8-13(28)9-27)20(29)26(11-3-4-11)12-5-6-12/h7,10-13,27-28H,3-6,8-9H2,1-2H3,(H,21,23)/t13-/m0/s1

IUPAC InChI key

FHJUPPRBBPCLDY-ZDUSSCGKSA-N
50O

wwPDB Information

Atom count

55 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-08

Last modified at

2015-08-21

Status

Released

Obsoleted

Not Assigned